ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C20H20N4O4S2 — CID 136685971

IUPACethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C20H20N4O4S2/c1-3-28-19(27)17-13(12-6-4-11(2)5-7-12)9-29-18(17)23-16(26)10-30-20-22-14(21)8-15(25)24-20/h4-9H,3,10H2,1-2H3,(H,23,26)(H3,21,22,24,25)
InChIKeyFLHOOTHWTLMWNC-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.30
Rot. Bonds7

About ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 136685971) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID136685971
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Nameethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C20H20N4O4S2/c1-3-28-19(27)17-13(12-6-4-11(2)5-7-12)9-29-18(17)23-16(26)10-30-20-22-14(21)8-15(25)24-20/h4-9H,3,10H2,1-2H3,(H,23,26)(H3,21,22,24,25)
InChIKeyFLHOOTHWTLMWNC-UHFFFAOYSA-N
XLogP3.30
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 135963813
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 135723303
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831
ethyl 4-(2-chlorophenyl)-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 23903486
ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 135703502
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 84561309
ethyl 4-(4-methylphenyl)-2-[[2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2241354
ethyl 4-phenyl-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2532272
ethyl 2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 55322438
ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 135444879
ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19224453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 136685971) is ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is FLHOOTHWTLMWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-3-28-19(27)17-13(12-6-4-11(2)5-7-12)9-29-18(17)23-16(26)10-30-20-22-14(21)8-15(25)24-20/h4-9H,3,10H2,1-2H3,(H,23,26)(H3,21,22,24,25).
What are the key properties of ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 136685971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).